Evaluating adsorbed-phase activity coefficient models using a 2D-lattice model

Nanoporous materials can tune the critical point of a pure substance

Partial molar enthalpies and reaction enthalpies from equilibrium molecular dynamics simulation

Bridging scales with thermodynamics: from nano to macro

Kirkwood-Buff integrals for finite volumes

Non-equilibrium thermodynamics for the description of transport of heat and mass across a zeolite membrane

Adsorption of argon on MFI nanosheets : experiments and simulations

How to apply the Kirkwood¿Buff theory to individual species in salt solutions

Diffusion coefficients from molecular dynamics simulations in binary and ternary mixtures

Thermal conductivity in zeolites studied by non-equilibrium molecular dynamics simulations

Calculating thermodynamic factors of ternary and multicomponent mixtures using the Permuted Widom test particle insertion method

A direct method for calculating thermodynamic factors for liquid mixtures using the Permuted Widom test particle insertion method

None

Assessing the coupled heat and mass transport of hydrogen through a palladium membrane

External surface adsorption on silicalite-1 zeolite studied by molecular simulation

Direct calculation of the thermodynamic correction factor, Gamma, from molecular dynamics simulations

Thermodynamics of a small system in a µT reservoir

Calculating thermodynamic properties from fluctuations at small scales

Assessing the coupled heat and mass transport of hydrogen through a palladium membrane

Fick diffusion coefficients of liquid mixtures directly obtained from equilibrium molecular dynamics